Comparison of activity coefficient models for electrolyte systems

Yi Lin, Antoon ten Kate, Miranda Mooijer, Javier Delgado, Philip Loldrup Fosbøl, Kaj Thomsen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Three activity coefficient models for electrolyte solutions were evaluated and compared. The activity coefficient models are: The electrolyte NRTL model (ElecNRTL) by Aspentech, the mixed solvent electrolyte model (MSE) by OLI Systems Inc., and the Extended UNIQUAC model from the Technical University of Denmark (DTU). Test systems containing a single salt (NaCl), multiple salts, and mixed solvent aqueous electrolyte solutions were chosen. The performance of the activity coefficient models were compared regarding the accuracy of solid-liquid and vapor-liquid equilibrium calculations for the test systems.
Original languageEnglish
JournalA I Ch E Journal
Volume56
Issue number5
Pages (from-to)1334-1351
ISSN0001-1541
DOIs
Publication statusPublished - 2010

Keywords

  • process
  • thermodynamics/classical
  • crystallization
  • simulation

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